4-amino-2-[6-[(2,3-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one

C23H18F2N10O2 — CID 118142292

IUPAC4-amino-2-[6-[(2,3-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1noc(C2(C)C(=O)Nc3nc(-c4nc(Cc5cccc(F)c5F)nc5c4cnn5C)nc(N)c32)n1
InChIInChI=1S/C23H18F2N10O2/c1-9-28-22(37-34-9)23(2)14-17(26)31-19(32-18(14)33-21(23)36)16-11-8-27-35(3)20(11)30-13(29-16)7-10-5-4-6-12(24)15(10)25/h4-6,8H,7H2,1-3H3,(H3,26,31,32,33,36)
InChIKeySKBLBGFHXWIFLV-UHFFFAOYSA-N
MW504.46 g/mol
LogP2.22
Rot. Bonds4

About 4-amino-2-[6-[(2,3-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-[6-[(2,3-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 118142292) has the molecular formula C23H18F2N10O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 4-amino-2-[6-[(2,3-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name4-amino-2-[6-[(2,3-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID118142292
Molecular FormulaC23H18F2N10O2
Molecular Weight504.46 g/mol
Exact Mass504.16
IUPAC Name4-amino-2-[6-[(2,3-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCc1noc(C2(C)C(=O)Nc3nc(-c4nc(Cc5cccc(F)c5F)nc5c4cnn5C)nc(N)c32)n1
InChIInChI=1S/C23H18F2N10O2/c1-9-28-22(37-34-9)23(2)14-17(26)31-19(32-18(14)33-21(23)36)16-11-8-27-35(3)20(11)30-13(29-16)7-10-5-4-6-12(24)15(10)25/h4-6,8H,7H2,1-3H3,(H3,26,31,32,33,36)
InChIKeySKBLBGFHXWIFLV-UHFFFAOYSA-N
XLogP2.22
TPSA163.42 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.46
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-amino-2-[6-[(2,3-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one with MolForge

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Related Compounds

4-amino-2-(6-butyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-5-(5-fluoro-2-pyridinyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 122620132
4-amino-2-[6-chloro-1-(3,3,3-trifluoropropyl)indazol-3-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 89438326
4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-5-(2-methyltriazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 118142421
4-amino-5-(4-iodophenyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 122616710
ethyl 4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 155314124
4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 118151341
4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 118151336
4-amino-2-[3-[(2,3-difluorophenyl)methyl]-6-fluoroimidazo[1,5-a]pyridin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 46223955
4-amino-5-methoxy-5-methyl-2-[1-methyl-6-(3,3,4-trifluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 122632766
4-amino-5-(4-hydroxyphenyl)-5-methyl-2-[6-(3,3,4,4,4-pentafluorobutyl)-1-(trideuteriomethyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 122616792
4-amino-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-5-carbohydrazide
CID 122616745
4-amino-5-[amino(hydroxy)methyl]-5-methyl-2-[1-methyl-6-(3,3,4,4,4-pentafluorobutyl)pyrazolo[3,4-d]pyrimidin-4-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 123631423

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[6-[(2,3-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 4-amino-2-[6-[(2,3-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 118142292) is 4-amino-2-[6-[(2,3-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 4-amino-2-[6-[(2,3-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 4-amino-2-[6-[(2,3-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is Cc1noc(C2(C)C(=O)Nc3nc(-c4nc(Cc5cccc(F)c5F)nc5c4cnn5C)nc(N)c32)n1.
What is the InChIKey of 4-amino-2-[6-[(2,3-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is SKBLBGFHXWIFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N10O2/c1-9-28-22(37-34-9)23(2)14-17(26)31-19(32-18(14)33-21(23)36)16-11-8-27-35(3)20(11)30-13(29-16)7-10-5-4-6-12(24)15(10)25/h4-6,8H,7H2,1-3H3,(H3,26,31,32,33,36).
What are the key properties of 4-amino-2-[6-[(2,3-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one?
4-amino-2-[6-[(2,3-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 504.46 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[6-[(2,3-difluorophenyl)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-yl]-5-methyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 118142292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).